5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H24N4O2S2 — CID 3340172

About 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3340172) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3340172
• Molecular Formula: C25H24N4O2S2
• Molecular Weight: 476.63 g/mol
• Exact Mass: 476.13
• IUPAC Name: 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCCC3)c(C=C3SC(=S)N(C(C)c4ccccc4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C25H24N4O2S2/c1-16-10-11-21-26-22(27-12-6-7-13-27)19(23(30)28(21)15-16)14-20-24(31)29(25(32)33-20)17(2)18-8-4-3-5-9-18/h3-5,8-11,14-15,17H,6-7,12-13H2,1-2H3
• InChIKey: WZFUUJZVXNDRES-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3340172) is 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCCC3)c(C=C3SC(=S)N(C(C)c4ccccc4)C3=O)c(=O)n2c1.

What is the InChIKey of 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WZFUUJZVXNDRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-16-10-11-21-26-22(27-12-6-7-13-27)19(23(30)28(21)15-16)14-20-24(31)29(25(32)33-20)17(2)18-8-4-3-5-9-18/h3-5,8-11,14-15,17H,6-7,12-13H2,1-2H3.

What are the key properties of 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.63 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3340172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).